多元羧酸的pKa值趋势
Trends in pKa Values for polyprotic carboxylic acids
摘要：
本文报道了用CBS-QB_3气相能和CPCM/HF 6- 31 G（d）和SMD/B_3LYP（2df，p）的溶剂化自由能计算直链（无支链）丙烯酸低聚物的pKa值。我们发现第一酸解离常数的负对数随链长的增加而减小。在链内，存在于链末端的COOH基团的微观pKa最大，而位于中心的COOH基团的微观pKa最小。
英文摘要：
In this work we have reported the pKa values for straight chain (without branches) oligomers of Acrylic acid using CBS-QB3 gas phase energies with solvation free energies from CPCM/HF 6-31G(d) and SMD/B3LYP (2df,p). We have found that the negative log of the first acid dissociation constant decreases with the chain length. Within a chain, the microscopic pKa for the COOH groups present at the end of the chain is maximum and minimum for centrally located COOH groups.
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